Energy landscape paving simulations of the trp-cage protein

J Chem Phys. 2005 May 15;122(19):194711. doi: 10.1063/1.1899149.

Abstract

We evaluate the efficiency of multiple variants of energy landscape paving in all-atom simulations of the trp-cage protein using a recently developed new force field. Especially, we introduce a temperature-free variant of the method and demonstrate that it allows a fast scanning of the energy landscape. Nativelike structures are found in less time than by other techniques. The sampled low-energy configurations indicate a funnel-like energy landscape.